Empenthrin-EZ_CONF196_water

Title:	Empenthrin-EZ_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413139
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF196_water
O	-0.796150	0.193878	-0.160361
O	0.280515	0.118762	1.796206
C	2.429372	1.722356	0.082151
C	2.874414	0.330964	0.368231
C	1.493028	0.559812	-0.222780
C	2.143812	2.646490	1.239305
C	2.970186	2.440766	-1.129989
C	3.922964	-0.367772	-0.415128
C	0.304871	0.275925	0.596481
C	4.118028	-1.689308	-0.395521
C	3.262512	-2.630985	0.395360
C	5.237304	-2.327245	-1.158691
C	-2.032457	-0.135548	0.496541
C	-3.159109	0.163704	-0.463263
C	-2.021634	-1.546699	0.883549
C	-3.126628	-0.560263	-1.773148
C	-4.104913	1.015010	-0.061049
C	-5.348957	1.410358	-0.787446
C	-2.044777	-2.709338	1.184293
C	-6.592300	0.849535	-0.100166
H	2.844365	0.065534	1.421546
H	1.373444	0.340721	-1.277719
H	1.369796	3.371002	0.979862
H	1.829873	2.122553	2.139611
H	3.046853	3.206505	1.489067
H	2.288319	3.235806	-1.436348
H	3.933695	2.901891	-0.904458
H	3.108097	1.779598	-1.985157
H	4.591015	0.245680	-1.012515
H	3.803106	-3.003304	1.270325
H	2.335868	-2.178667	0.747247
H	3.001045	-3.508540	-0.200338
H	4.854054	-3.041902	-1.891509
H	5.846315	-1.594057	-1.686970
H	5.892660	-2.893080	-0.491424
H	-2.148917	0.477933	1.393700
H	-3.091764	-1.641686	-1.622851
H	-3.998328	-0.345221	-2.386449
H	-2.243188	-0.294338	-2.356532
H	-3.998501	1.457460	0.926607
H	-5.327711	1.089112	-1.828800
H	-5.413523	2.501812	-0.800644
H	-2.051803	-3.735343	1.478410
H	-6.586718	-0.240916	-0.107367
H	-6.652752	1.174565	0.939483
H	-7.499668	1.182923	-0.604597

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.338577
O1	C13	1.438227
O2	C9	1.210220
C3	C4	1.488582
C3	C6	1.508169
C3	C7	1.509263
C3	C5	1.523559
C4	C5	1.519833
C4	H21	1.086659
C4	C8	1.483691
C5	H22	1.084065
C5	C9	1.470883
C6	H24	1.087942
C6	H25	1.091550
C6	H23	1.091480
C7	H27	1.091719
C7	H28	1.089713
C7	H26	1.091278
C8	H29	1.086042
C8	C10	1.335998
C10	C11	1.498051
C10	C12	1.497388
C11	H32	1.092394
C11	H30	1.093813
C11	H31	1.089534
C12	H34	1.089742
C12	H35	1.093118
C12	H33	1.092995
C13	C15	1.463297
C13	C14	1.510007
C13	H36	1.093076
C14	C16	1.496991
C14	C17	1.334557
C15	C19	1.201129
C16	H39	1.091567
C16	H37	1.092374
C16	H38	1.087310
C17	H40	1.087451
C17	C18	1.493853
C18	H42	1.093442
C18	H41	1.089986
C18	C20	1.527343
C19	H43	1.067352
C20	H46	1.090374
C20	H45	1.090949
C20	H44	1.090489

Solvation input


CPCM Dielectric	-0.02583266Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99908993	Eh
Nuclear Repulsion	1529.54066048	Eh
Electronic Energy	-2381.53975041	Eh
One Electron Energy	-4192.87271415	Eh
Two Electron Energy	1811.33296374	Eh
Potential Energy	-1699.97594091	Eh
Kinetic Energy	847.97685098	Eh
Virial Ratio	2.00474334
Dispersion correction	-0.019650022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31650	-1.50353	-0.18703
y	2.42030	-2.18912	0.23119
z	-7.58149	6.41261	-1.16889
μ [Debye]			3.06572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99908993	Eh
Final Single Point Energy	-852.01873995
CPCM Dielectric	-0.02583266	Eh
Nuclear Repulsion	1529.54066048	Eh
Dispersion correction	-0.019650022	Eh

Report data

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